4-[9-chloro-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine

C20H20ClN5O3S — CID 12674316

IUPAC4-[9-chloro-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine
SMILESO=[N+]([O-])c1ccc(N2N=NC3CCSc4ccc(Cl)cc4C32N2CCOCC2)cc1
InChIInChI=1S/C20H20ClN5O3S/c21-14-1-6-18-17(13-14)20(24-8-10-29-11-9-24)19(7-12-30-18)22-23-25(20)15-2-4-16(5-3-15)26(27)28/h1-6,13,19H,7-12H2
InChIKeyUMXNTGMBSPVXFU-UHFFFAOYSA-N
MW445.93 g/mol
LogP4.49
Rot. Bonds3

About 4-[9-chloro-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine

4-[9-chloro-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine (PubChem CID 12674316) has the molecular formula C20H20ClN5O3S and a molecular weight of 445.93 g/mol. Its IUPAC name is 4-[9-chloro-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine.

Molecular Properties

Compound Name4-[9-chloro-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine
PubChem CID12674316
Molecular FormulaC20H20ClN5O3S
Molecular Weight445.93 g/mol
Exact Mass445.10
IUPAC Name4-[9-chloro-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine
SMILESO=[N+]([O-])c1ccc(N2N=NC3CCSc4ccc(Cl)cc4C32N2CCOCC2)cc1
InChIInChI=1S/C20H20ClN5O3S/c21-14-1-6-18-17(13-14)20(24-8-10-29-11-9-24)19(7-12-30-18)22-23-25(20)15-2-4-16(5-3-15)26(27)28/h1-6,13,19H,7-12H2
InChIKeyUMXNTGMBSPVXFU-UHFFFAOYSA-N
XLogP4.49
TPSA83.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9-chloro-N,N-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine
CID 12674311
9-chloro-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole
CID 12674315
4-[9-methyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine
CID 12674317

Frequently Asked Questions

What is the IUPAC name of 4-[9-chloro-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine?
The IUPAC name of 4-[9-chloro-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine (CID 12674316) is 4-[9-chloro-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine.
What is the SMILES notation for 4-[9-chloro-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine?
The canonical SMILES for 4-[9-chloro-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine is O=[N+]([O-])c1ccc(N2N=NC3CCSc4ccc(Cl)cc4C32N2CCOCC2)cc1.
What is the InChIKey of 4-[9-chloro-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine?
The InChIKey is UMXNTGMBSPVXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3S/c21-14-1-6-18-17(13-14)20(24-8-10-29-11-9-24)19(7-12-30-18)22-23-25(20)15-2-4-16(5-3-15)26(27)28/h1-6,13,19H,7-12H2.
What are the key properties of 4-[9-chloro-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine?
4-[9-chloro-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine has a molecular weight of 445.93 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-chloro-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine is sourced from PubChem (CID 12674316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).